CID 135434302

2-[3-({[(3,4-dichlorophenyl)methyl]amino}carbonylamino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H14Cl2N4O5
SMILES
C1=CC(=CC(=C1)NC(=O)NCC2=CC(=C(C=C2)Cl)Cl)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H14Cl2N4O5/c20-12-5-4-9(6-13(12)21)8-22-19(30)23-11-3-1-2-10(7-11)16-24-14(18(28)29)15(26)17(27)25-16/h1-7,26H,8H2,(H,28,29)(H2,22,23,30)(H,24,25,27)
InChIKey
KTJYEAVAGPYLQK-UHFFFAOYSA-N
Compound name
2-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.03412 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.04140 195.5
[M+Na]+ 471.02334 203.9
[M-H]- 447.02684 199.5
[M+NH4]+ 466.06794 200.7
[M+K]+ 486.99728 196.8
[M+H-H2O]+ 431.03138 187.1
[M+HCOO]- 493.03232 204.5
[M+CH3COO]- 507.04797 226.4
[M+Na-2H]- 469.00879 196.3
[M]+ 448.03357 198.1
[M]- 448.03467 198.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.